3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C26H36F2NO3PS — CID 90218380

IUPAC3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cc1F
InChIInChI=1S/C26H36F2NO3PS/c27-23-19-25(24(28)18-21(23)20-29-15-9-16-33(30,31)32)34-17-8-7-14-26(12-5-2-6-13-26)22-10-3-1-4-11-22/h1,3-4,10-11,18-19,29H,2,5-9,12-17,20H2,(H2,30,31,32)
InChIKeyNGYDLQRUTHBOIG-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.79
Rot. Bonds13

About 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218380) has the molecular formula C26H36F2NO3PS and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218380
Molecular FormulaC26H36F2NO3PS
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cc1F
InChIInChI=1S/C26H36F2NO3PS/c27-23-19-25(24(28)18-21(23)20-29-15-9-16-33(30,31)32)34-17-8-7-14-26(12-5-2-6-13-26)22-10-3-1-4-11-22/h1,3-4,10-11,18-19,29H,2,5-9,12-17,20H2,(H2,30,31,32)
InChIKeyNGYDLQRUTHBOIG-UHFFFAOYSA-N
XLogP6.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218380) is 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccccc3)CCCCC2)cc1F.
What is the InChIKey of 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is NGYDLQRUTHBOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2NO3PS/c27-23-19-25(24(28)18-21(23)20-29-15-9-16-33(30,31)32)34-17-8-7-14-26(12-5-2-6-13-26)22-10-3-1-4-11-22/h1,3-4,10-11,18-19,29H,2,5-9,12-17,20H2,(H2,30,31,32).
What are the key properties of 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 511.62 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-difluoro-4-[4-(1-phenylcyclohexyl)butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).